5-(chlorodifluoromethyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 282934
• Molecular Formular: C8H9ClF2N2O2
• Molecular Mass: 238.6190664
• Monoisotopic Mass: 238.03206166
• SMILES: c1(c(c(nn1CC)C)C(=O)O)C(F)(F)Cl
• Canonical SMILES: CCn1nc(c(c1C(Cl)(F)F)C(=O)O)C
• InChI: InChI=1S/C8H9ClF2N2O2/c1-3-13-6(8(9,10)11)5(7(14)15)4(2)12-13/h3H2,1-2H3,(H,14,15)
• InChIKey: WJGIVDKQPRNGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chlorodifluoromethyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-(chlorodifluoromethyl)-1-ethyl-3-methylpyrazole-4-carboxylic acid
• Synonyms: 5-(chlorodifluoromethyl)-1-ethyl-3-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22375434
• PubChem SID: 180668465
• PubChem CID: 73357662

CALCULATED PROPERTIES

• Acid pKa: 3.150783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.81938255
• LogD (pH = 7.4): -1.9100363
• Log P: 1.3884056
• Molar Refractivity: 62.2437 cm^3
• Polarizability: 18.40451 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 1.557

Product Information

• Purity: 95%